2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide

C21H21ClN4O4S — CID 89196890

IUPAC2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C=O)c1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C21H21ClN4O4S/c1-15-19(22)7-4-8-20(15)26(31(29,30)18-11-24-25(2)12-18)13-21(28)23-10-16-5-3-6-17(9-16)14-27/h3-9,11-12,14H,10,13H2,1-2H3,(H,23,28)
InChIKeyMOYCZTJVGMDYLO-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.71
Rot. Bonds8

About 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide

2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide (PubChem CID 89196890) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide
PubChem CID89196890
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C=O)c1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C21H21ClN4O4S/c1-15-19(22)7-4-8-20(15)26(31(29,30)18-11-24-25(2)12-18)13-21(28)23-10-16-5-3-6-17(9-16)14-27/h3-9,11-12,14H,10,13H2,1-2H3,(H,23,28)
InChIKeyMOYCZTJVGMDYLO-UHFFFAOYSA-N
XLogP2.71
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(1-methylpyrazol-4-yl)benzamide
CID 152790957
2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-chloro-N-methylbenzamide
CID 177659532
5-chloro-N-methyl-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzamide
CID 177665381
5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 66648233
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 32358126
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 32610273
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394019
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 56011178
2-chloro-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-5-[(4-fluorophenyl)sulfamoyl]benzamide
CID 56020383
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 56286918
4-chloro-3-[(4-fluorophenyl)sulfamoyl]-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 56287032
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 56289859

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide (CID 89196890) is 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide is Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C=O)c1)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide?
The InChIKey is MOYCZTJVGMDYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-15-19(22)7-4-8-20(15)26(31(29,30)18-11-24-25(2)12-18)13-21(28)23-10-16-5-3-6-17(9-16)14-27/h3-9,11-12,14H,10,13H2,1-2H3,(H,23,28).
What are the key properties of 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide?
2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide has a molecular weight of 460.94 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide is sourced from PubChem (CID 89196890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).